4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide

C21H23F2N5O3S2 — CID 10323517

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C21H23F2N5O3S2/c1-28(2)12-4-11-25-33(30,31)14-9-7-13(8-10-14)26-21-27-20(24)19(32-21)18(29)17-15(22)5-3-6-16(17)23/h3,5-10,25H,4,11-12,24H2,1-2H3,(H,26,27)
InChIKeyUXNMDEIAAVYGER-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.21
Rot. Bonds10

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide (PubChem CID 10323517) has the molecular formula C21H23F2N5O3S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide
PubChem CID10323517
Molecular FormulaC21H23F2N5O3S2
Molecular Weight495.58 g/mol
Exact Mass495.12
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C21H23F2N5O3S2/c1-28(2)12-4-11-25-33(30,31)14-9-7-13(8-10-14)26-21-27-20(24)19(32-21)18(29)17-15(22)5-3-6-16(17)23/h3,5-10,25H,4,11-12,24H2,1-2H3,(H,26,27)
InChIKeyUXNMDEIAAVYGER-UHFFFAOYSA-N
XLogP3.21
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
{4-Amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
CID 1504410
Crk12-IN-2
CID 122480004
4-{[4-Amino-5-(4-Sulfamoylbenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553048
4-{[4-Amino-5-(3-Fluorobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553051
4-{[4-Amino-5-(2-Nitrobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553053
4-{[4-Amino-5-(3-Aminobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553071
4-{[4-Amino-5-(3-Nitrobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 73347325
4-[(4-Amino-5-Benzoyl-1,3-Thiazol-2-Yl)amino]benzenesulfonamide
CID 73354900
N-[4-[[4-amino-5-[4-[2-(dimethylamino)ethyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 166630681
N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 166633448
N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 166633853

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide (CID 10323517) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The InChIKey is UXNMDEIAAVYGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3S2/c1-28(2)12-4-11-25-33(30,31)14-9-7-13(8-10-14)26-21-27-20(24)19(32-21)18(29)17-15(22)5-3-6-16(17)23/h3,5-10,25H,4,11-12,24H2,1-2H3,(H,26,27).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide has a molecular weight of 495.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 10323517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).